5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

C28H35ClF2N4O5S — CID 91308591

About 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91308591) has the molecular formula C28H35ClF2N4O5S and a molecular weight of 613.13 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 91308591
• Molecular Formula: C28H35ClF2N4O5S
• Molecular Weight: 613.13 g/mol
• Exact Mass: 612.20
• IUPAC Name: 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: CC(C)(C)CN(C1CCC1)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1OC(F)F
• InChI: InChI=1S/C28H35ClF2N4O5S/c1-28(2,3)16-35(17-5-4-6-17)20(14-32-26(38)22-9-10-23(29)41-22)25(37)33-19-8-7-18(13-21(19)40-27(30)31)34-11-12-39-15-24(34)36/h7-10,13,17,20,27H,4-6,11-12,14-16H2,1-3H3,(H,32,38)(H,33,37)/t20-/m1/s1
• InChIKey: NCRJYNYBVQHUCQ-HXUWFJFHSA-N
• XLogP: 5.00
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.13
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 91308591) is 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is CC(C)(C)CN(C1CCC1)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1OC(F)F.

What is the InChIKey of 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The InChIKey is NCRJYNYBVQHUCQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H35ClF2N4O5S/c1-28(2,3)16-35(17-5-4-6-17)20(14-32-26(38)22-9-10-23(29)41-22)25(37)33-19-8-7-18(13-21(19)40-27(30)31)34-11-12-39-15-24(34)36/h7-10,13,17,20,27H,4-6,11-12,14-16H2,1-3H3,(H,32,38)(H,33,37)/t20-/m1/s1.

What are the key properties of 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 613.13 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91308591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).